MolNFT v1 · #142027 · protein
Tankyrase-2 in complex with compound 40C
5ZQR: “Tankyrase-2 in complex with compound 40C”. X-ray diffraction, 3 ligands (9H9, ZN, PO4), 1 pocket (best druggability 0.66). MolNFT v1 #142027 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5ZQR
- Type
- protein
- Length
- 208 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-2
- EC
- 2.4.2.30
- UniProt
- Q9H2K2
- Ligands
- 9H9, ZN, PO4
- Pockets
- 1 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-2 (EC 2.4.2.30) | protein | 162 | 28% helix, 25% strand | Q9H2K2 |
| B | Tankyrase-2 (EC 2.4.2.30) | protein | 46 | 7% helix, 46% strand | Q9H2K2 |
Ligands and binding sites
- 9H9 · 2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one · ligand · chains A, B
- ZN · Zinc ion · metal · chains A
- PO4 · Phosphate ion · ion · chains A
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 345 | 0.66 | 0.80 | 43 | 9H9, PO4, GOL |
Interfaces
1 interface between chains.
- A–B · 3005 Ų buried · 65 hydrogen bonds · protein-protein
Compared structures
- 5ZQR · Tankyrase-2 in complex with compound 40c · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q9H2K2
- Elsewhere: RCSB PDB 5ZQR · PDBe 5ZQR · UniProt Q9H2K2
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